Gaussian 09 GINC-KIMIK2025 CBGUSER 000185798 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11674.inp" -scrdir="/scratch/" chk=000185798.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 13 14 5 7 8 9 6 10 11 12 6 13 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 16 16 35 36 1.2066 1.2072 1.533 1.5467 1.5413 1.5384 1.5345 1.5503 1.5406 1.5339 1.3502 1.5224 1.5269 1.0997 1.0951 1.0938 1.0983 1.0947 1.0957 1.0993 1.0964 1.0954 1.093 1.096 1.0978 1.1009 1.0941 1.0941 1.1018 1.1001 1.0958 1.5063 1.5034 1.3326 1.0847 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 6 6 6 10 10 11 3 3 6 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 1 5 2 2 6 13 13 16 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 5 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 15 15 6 16 16 16 35 35 15 36 36 112.6321 108.85 109.9841 106.3582 106.0816 112.9292 109.3768 106.5137 115.5468 109.561 105.7575 110.0273 131.1613 113.9787 114.8501 134.4811 110.4986 114.9599 111.8784 110.713 113.0023 107.0588 107.0032 106.855 113.0308 111.0269 111.238 107.5074 106.3927 107.3456 112.7175 110.8785 111.321 107.4469 106.8765 107.3308 111.8875 110.8851 112.5131 107.1753 108.5352 105.5066 110.9508 111.9561 111.3708 107.206 107.2346 107.8955 112.2264 111.5546 111.228 107.7203 106.2815 107.5508 125.5198 120.8568 113.4529 124.7176 121.9856 113.2095 115.6178 117.8354 126.4643 115.6439 117.8737 126.4416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 3 3 13 13 3 3 6 6 4 4 5 5 1 1 5 5 2 2 6 6 13 13 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 14 5 14 5 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 14 4 14 1 15 1 15 2 16 2 16 16 35 16 35 15 36 15 36 14 36 14 36 -171.8729 9.3482 70.4319 -108.347 -53.7763 127.4449 59.7863 179.1143 -61.0651 178.9424 -61.7297 58.091 -60.5811 58.7468 178.5675 -44.5111 -165.4161 75.1072 -166.1111 72.9839 -46.4928 77.9364 -42.9686 -162.4453 66.7735 -53.7289 -173.1433 -171.1547 68.3429 -51.0715 -55.0375 -175.5399 65.0457 -148.4153 34.6493 93.2611 -83.6744 -29.2604 153.8041 51.1693 170.7669 -71.3346 167.5755 -72.8269 45.0716 -73.8765 45.7211 163.6196 58.8225 -60.9046 178.1965 -59.3801 -179.1072 59.994 -175.2459 65.0269 -55.8719 72.4698 -48.5236 -168.6073 -166.4016 72.6051 -47.4786 -48.1641 -169.1574 70.7589 2.8573 179.6909 -178.3723 -1.5386 -48.7362 136.0035 132.2769 -42.9834 45.8747 -137.4761 -131.714 44.9352 -130.6008 46.3111 44.9059 -138.1822 133.0804 -44.7488 -43.6725 138.4983 -1.0969 176.5176 -177.701 -0.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 202 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8858 LenP2D= 29850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00235 0.00252 0.00295 0.00334 0.00470 0.00579 0.01118 0.01372 0.01427 0.01919 0.02137 0.02512 0.02728 0.03690 0.04128 0.04508 0.04814 0.05130 0.05199 0.05262 0.05300 0.05384 0.05425 0.05632 0.05694 0.05721 0.05737 0.05748 0.05814 0.06068 0.06547 0.06900 0.07490 0.09496 0.13905 0.14610 0.15526 0.15724 0.15766 0.15810 0.15890 0.15948 0.15972 0.15991 0.16009 0.16047 0.16061 0.16083 0.16118 0.16139 0.16219 0.16268 0.16425 0.16751 0.18269 0.18396 0.18568 0.21940 0.22450 0.23944 0.24742 0.25324 0.26449 0.27242 0.28306 0.28424 0.29080 0.29258 0.29409 0.29831 0.29966 0.30341 0.31318 0.31966 0.33471 0.33573 0.33731 0.33812 0.33997 0.34100 0.34144 0.34187 0.34215 0.34257 0.34282 0.34326 0.34361 0.34387 0.34539 0.34585 0.35021 0.35428 0.35640 0.35981 0.41619 0.51774 0.57351 0.60987 0.82183 0.94195 1.03418 RFO step: Lambda=-4.87061673D-07. 1 2 3 0.00131766 0.00000108 0.00000000 0.00000078 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.41037 2.41015 2.95098 2.97355 2.94065 2.94737 2.95133 2.94769 2.97463 2.93980 2.65422 2.87118 2.87121 2.07726 2.08831 2.09126 2.07300 2.08893 2.08950 2.08149 2.08246 2.09109 2.08174 2.09121 2.08248 2.07701 2.09143 2.08831 2.08969 2.07363 2.08861 2.80546 2.80596 2.56578 2.06964 2.06967 1.88057 1.96203 1.97959 1.81498 1.87629 1.93964 1.97942 1.88008 1.96440 1.87457 1.93913 1.81534 2.27454 1.99799 2.01061 2.27510 1.99798 2.01008 1.95929 1.88996 1.94226 1.88900 1.90148 1.87940 1.99558 1.89335 1.93070 1.87015 1.88821 1.88188 1.96185 1.91971 1.90503 1.89537 1.88557 1.89494 1.96235 1.90442 1.91983 1.88461 1.89693 1.89428 1.95865 1.94266 1.88924 1.90124 1.88967 1.88000 1.93156 1.99591 1.89225 1.88790 1.88213 1.87008 2.10685 2.06235 2.11180 2.10717 2.06212 2.11162 2.08460 2.03080 2.16778 2.08503 2.03029 2.16785 2.42103 -0.73126 0.43147 -2.72083 -1.78749 1.34339 1.22045 -2.97837 -0.91598 -2.97712 -0.89275 1.16964 -0.91910 1.16527 -3.05552 -1.21279 2.98470 0.92395 3.04108 0.95538 -1.10537 1.02732 -1.05838 -3.11913 1.09326 -1.02094 -3.09822 -3.11281 1.05618 -1.02110 -1.13738 3.03161 0.95433 -1.78778 1.34632 2.42333 -0.72575 0.43237 -2.71672 1.11124 -3.08154 -1.00536 -3.09670 -1.00629 1.06988 -1.12205 0.96835 3.04453 1.22668 -0.90926 -2.97217 -0.91137 -3.04731 1.17297 -2.96821 1.17903 -0.88387 0.92424 -1.21301 2.98514 -3.11755 1.02838 -1.05665 -1.10584 3.04009 0.95506 0.58474 -2.54932 -2.54609 0.60304 -0.52869 2.68519 2.60388 -0.46542 -0.53322 2.68211 2.60206 -0.46580 -2.95392 0.18226 0.11717 -3.02983 -2.95198 0.18435 0.11773 -3.02913 0.05102 -3.08487 -3.08471 0.06258 -0.00001 0.00004 -0.00018 0.00001 -0.00003 -0.00001 0.00006 -0.00002 0.00002 0.00007 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00008 -0.00001 -0.00006 -0.00001 -0.00004 0.00005 -0.00006 -0.00003 0.00009 -0.00022 0.00025 -0.00003 -0.00005 0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00002 0.00000 0.00000 0.00005 0.00006 -0.00003 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00005 0.00005 0.00004 -0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00005 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00000 -0.00007 -0.00004 -0.00021 0.00007 0.00009 -0.00019 0.00006 0.00004 -0.00011 0.00008 -0.00014 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00025 -0.00023 0.00001 -0.00003 -0.00002 0.00012 -0.00005 -0.00024 0.00007 0.00016 -0.00008 0.00016 -0.00012 -0.00004 -0.00029 0.00019 0.00010 -0.00007 0.00006 0.00013 -0.00006 -0.00004 -0.00002 0.00014 -0.00011 0.00002 0.00003 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 0.00010 -0.00001 0.00006 -0.00009 0.00008 0.00009 -0.00002 -0.00004 -0.00002 0.00019 -0.00021 -0.00004 0.00004 -0.00013 0.00014 0.00000 0.00002 -0.00007 -0.00002 0.00015 -0.00008 0.00003 -0.00002 -0.00002 0.00005 0.00004 -0.00009 0.00005 0.00000 -0.00006 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-0.00202 -0.00127 0.00059 0.00024 0.00141 0.00106 0.00016 0.00055 -0.00065 -0.00027 2.41042 2.41011 2.95072 2.97359 2.94041 2.94752 2.95165 2.94740 2.97473 2.93998 2.65414 2.87136 2.87103 2.07725 2.08830 2.09126 2.07298 2.08889 2.08959 2.08149 2.08245 2.09106 2.08174 2.09122 2.08248 2.07697 2.09140 2.08831 2.08968 2.07354 2.08862 2.80551 2.80592 2.56571 2.06964 2.06966 1.88046 1.96252 1.97894 1.81500 1.87628 1.93992 1.97975 1.88011 1.96401 1.87469 1.93925 1.81508 2.27446 1.99793 2.01076 2.27470 1.99821 2.01026 1.95906 1.89016 1.94245 1.88899 1.90136 1.87937 1.99595 1.89337 1.93068 1.86997 1.88815 1.88171 1.96170 1.91954 1.90507 1.89555 1.88562 1.89499 1.96240 1.90477 1.92002 1.88446 1.89670 1.89405 1.95863 1.94252 1.88929 1.90133 1.88953 1.88017 1.93164 1.99597 1.89224 1.88769 1.88231 1.86999 2.10715 2.06202 2.11179 2.10707 2.06240 2.11149 2.08485 2.03061 2.16772 2.08492 2.03045 2.16780 2.42037 -0.73124 0.43058 -2.72102 -1.78864 1.34294 1.21859 -2.98025 -0.91766 -2.97845 -0.89411 1.16848 -0.92010 1.16424 -3.05636 -1.21465 2.98282 0.92226 3.03910 0.95339 -1.10717 1.02521 -1.06050 -3.12106 1.09254 -1.02167 -3.09893 -3.11406 1.05492 -1.02235 -1.13846 3.03051 0.95324 -1.78679 1.34683 2.42394 -0.72563 0.43348 -2.71609 1.11076 -3.08194 -1.00571 -3.09684 -1.00636 1.06986 -1.12238 0.96810 3.04433 1.22725 -0.90870 -2.97176 -0.91130 -3.04724 1.17288 -2.96821 1.17903 -0.88403 0.92406 -1.21301 2.98522 -3.11750 1.02862 -1.05634 -1.10573 3.04039 0.95543 0.58437 -2.54921 -2.54715 0.60246 -0.52775 2.68687 2.60541 -0.46316 -0.53314 2.68133 2.60174 -0.46697 -2.95525 0.18168 0.11515 -3.03110 -2.95139 0.18459 0.11914 -3.02807 0.05119 -3.08432 -3.08536 0.06232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000038 0.005643 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.509445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 13 14 5 7 8 9 6 10 11 12 6 13 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 16 16 35 36 1.2755 1.2754 1.5616 1.5735 1.5561 1.5597 1.5618 1.5599 1.5741 1.5557 1.4046 1.5194 1.5194 1.0992 1.1051 1.1066 1.097 1.1054 1.1057 1.1015 1.102 1.1066 1.1016 1.1066 1.102 1.0991 1.1067 1.1051 1.1058 1.0973 1.1052 1.4846 1.4848 1.3578 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 6 6 6 10 10 11 3 3 6 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 1 5 2 2 6 13 13 16 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 5 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 5 15 15 6 16 16 16 35 35 15 36 36 107.7488 112.4163 113.4223 103.9909 107.5035 111.1333 113.4124 107.7204 112.552 107.4047 111.104 104.0115 130.3215 114.4765 115.1995 130.3535 114.476 115.1693 112.2588 108.287 111.2833 108.2318 108.9468 107.6817 114.3381 108.481 110.6209 107.152 108.1865 107.8235 112.4057 109.991 109.1502 108.5968 108.0351 108.5722 112.4343 109.115 109.9982 107.9801 108.6858 108.5345 112.2222 111.3062 108.2456 108.9329 108.2702 107.7158 110.6705 114.3573 108.4181 108.169 107.8384 107.1474 120.7139 118.1639 120.9971 120.7319 118.151 120.9868 119.4386 116.3562 124.2045 119.4635 116.3268 124.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 3 3 13 13 3 3 6 6 4 4 5 5 1 1 5 5 2 2 6 6 13 13 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 14 5 14 5 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 14 4 14 1 15 1 15 2 16 2 16 16 35 16 35 15 36 15 36 14 36 14 138.7151 -41.8983 24.7216 -155.8918 -102.4158 76.9708 69.9264 -170.6481 -52.482 -170.5763 -51.1509 67.0153 -52.6603 66.7651 -175.0687 -69.4876 171.0107 52.9382 174.2411 54.7394 -63.3331 58.8612 -60.6404 -178.713 62.6391 -58.4955 -177.5149 -178.3508 60.5146 -58.5048 -65.1668 173.6985 54.6791 -102.4321 77.1385 138.8468 -41.5827 24.7728 -155.6567 63.6695 -176.5592 -57.603 -177.4277 -57.6564 61.2998 -64.289 55.4823 174.4385 70.2838 -52.0969 -170.2925 -52.2174 -174.5981 67.2063 -170.0657 67.5536 -50.642 52.955 -69.5002 171.0362 -178.6227 58.9221 -60.5415 -63.3602 174.1846 54.721 33.5029 -146.0653 -145.8801 34.5518 -30.2919 153.85 149.1912 -26.6668 -30.5514 153.6735 149.087 -26.6881 -169.2474 10.4426 6.7136 -173.5964 -169.1361 10.5625 6.7452 -173.5561 2.9233 -176.7501 -176.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.417674 0.000000 3.035457 4.899122 0.000000 4.918663 2.938922 3.435352 0.000000 2.430654 3.442598 1.532965 2.661087 0.000000 3.445748 2.426622 2.626337 1.534545 1.350201 0.000000 2.644791 5.886195 1.546721 4.910471 2.562647 3.878908 0.000000 4.192602 5.668956 1.541260 3.759859 2.500439 3.269823 2.471970 0.000000 3.982436 5.274677 1.538351 3.480785 2.515631 3.173896 2.465175 2.566993 0.000000 5.901789 2.891831 4.770412 1.550342 3.799639 2.517348 6.210787 4.844596 5.006706 0.000000 5.348831 3.101926 4.103036 1.540628 3.433568 2.464217 5.457800 4.793043 3.622385 2.525170 0.000000 5.644509 4.451182 3.345293 1.533923 3.223337 2.595757 4.887874 3.162413 3.252292 2.459291 2.518948 0.000000 1.206597 3.624662 2.562153 3.940359 1.522412 2.422492 2.756695 3.515727 3.693104 4.810786 4.613929 4.692410 0.000000 3.612730 1.207209 3.932503 2.515427 2.427860 1.526922 4.914379 4.599538 4.570867 2.723618 3.169811 3.869119 2.634589 0.000000 2.364148 3.401152 3.767053 4.309568 2.532205 2.857627 4.078826 4.313687 4.993251 4.703129 5.200705 5.194282 1.506303 2.402058 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13246 0.85916 0.97681 0.85239 1.03478 1.31975 1.04625 0.23249 0.38341 0.28947 1.13245 0.85917 0.97511 0.85064 1.03040 1.32345 1.04926 0.24306 0.39220 0.28344 1.17434 0.81389 0.72488 0.52351 0.86427 0.85316 0.86698 -0.00022 0.01655 -0.02827 1.17434 0.81388 0.72523 0.50975 0.85426 0.85551 0.87313 0.02611 0.00742 -0.03234 1.17440 0.81365 0.74783 0.51408 0.92397 0.88759 0.77002 -0.07985 -0.10799 0.21201 1.17441 0.81368 0.75024 0.46533 0.92724 0.88342 0.76542 -0.17435 -0.05020 0.22715 1.17423 0.81418 0.72421 0.71511 0.85628 0.92571 0.93744 0.15456 0.19688 0.25161 1.17423 0.81417 0.72506 0.71127 0.94083 0.91640 0.86323 0.22070 0.23456 0.14326 1.17423 0.81418 0.72491 0.71012 0.93278 0.89047 0.89656 0.21169 0.19035 0.19667 1.17423 0.81418 0.72352 0.72267 0.87669 0.93071 0.91396 0.17646 0.22840 0.21209 1.17422 0.81420 0.72317 0.72536 0.92669 0.93524 0.86107 0.22769 0.24127 0.13374 1.17423 0.81413 0.72344 0.72179 0.93362 0.87951 0.90623 0.21511 0.17317 0.19243 1.17453 0.81368 0.78686 0.42964 0.79736 0.93059 0.77930 0.12102 0.14864 0.09911 1.17454 0.81367 0.78911 0.41282 0.78684 0.93069 0.78474 0.13325 0.14462 0.08991 1.17442 0.81396 0.76315 0.50723 0.94545 0.86986 0.79495 0.00275 0.16709 0.18630 1.17441 0.81397 0.76277 0.50645 0.94619 0.86990 0.79781 0.02753 0.16385 0.18012 0.50885 0.23412 0.51666 0.26523 0.51806 0.27148 0.51968 0.25314 0.51490 0.25651 0.51550 0.26601 0.52138 0.27292 0.51388 0.25556 0.51534 0.26360 0.51622 0.26353 0.51549 0.25984 0.51237 0.22348 0.50870 0.22130 0.51763 0.24543 0.51558 0.26529 0.51997 0.26768 0.51858 0.27085 0.51518 0.26470 0.51301 0.21882 0.51275 0.21596 0.2354 2.0137 -3.1450 3.7418 -102.7004 -95.4008 -100.2344 -0.1942 -0.1097 7.9624 -3.2552 4.0444 -0.7892 -0.1942 -0.1097 7.9624 8.0207 -53.5819 -29.4613 1.8115 7.3776 -28.9956 -1.2264 -14.0571 -28.9955 -1.2155 -2211.1584 -1676.2084 -575.2142 5.7562 -21.6629 -2.5058 59.9092 -28.9821 14.7107 -650.0657 -474.5720 -387.2595 42.8437 -8.2728 3.9535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345194 0.000000 2.910524 4.907158 0.000000 4.907297 2.912150 3.494310 0.000000 2.432084 3.587976 1.561591 2.693071 0.000000 3.588613 2.432218 2.692553 1.561777 1.404552 0.000000 2.881929 5.667538 1.573534 4.883857 2.532332 3.808908 0.000000 4.433901 5.040128 1.556124 3.426497 2.591021 3.131245 2.466075 0.000000 3.133072 6.064521 1.559679 4.155898 2.609114 3.661245 2.526832 2.569867 0.000000 6.064944 3.136214 4.156085 1.559853 3.661802 2.609266 5.396307 3.494266 5.043216 0.000000 5.669104 2.879722 4.884875 1.574105 3.809893 2.532487 6.233099 4.991205 5.398268 2.525835 0.000000 5.042544 4.435047 3.430686 1.555677 3.135128 2.592856 4.994686 3.400231 3.498414 2.569190 2.466520 0.000000 1.275514 4.077934 2.590959 3.923747 1.519362 2.469502 2.864631 3.920006 3.312129 5.015164 4.671000 4.383488 0.000000 4.078341 1.275399 3.923793 2.591124 2.469104 1.519379 4.671025 4.381521 5.014263 3.313932 2.861745 3.920339 2.818536 0.000000 2.370332 3.586076 3.934043 4.427659 2.614519 2.941019 4.080677 5.066089 4.778717 5.449170 4.802509 5.236032 1.484584 2.455921 0.000000 3.586011 2.370311 4.427752 3.933760 2.940412 2.614632 4.804305 5.235501 5.447299 4.780791 4.077334 5.065763 2.455377 1.484849 1.357753 0.000000 2.226204 6.122334 2.234885 5.468049 2.879099 4.262666 1.099238 3.456054 2.731036 6.194962 6.673280 5.522302 2.650188 5.004884 3.857692 4.843700 0.000000 3.840419 6.575782 2.188258 5.568854 3.483522 4.690105 1.105087 2.582100 2.791276 5.916622 7.012967 5.507181 3.948118 5.653179 5.185340 5.883050 1.785957 0.000000 3.306631 5.234738 2.228187 4.985487 2.723228 3.796641 1.106646 2.767054 3.508112 5.309852 6.298950 5.411662 2.989896 4.362115 3.877500 4.440930 1.795254 1.785712 0.000000 5.028385 5.016241 2.243194 2.895928 2.975067 3.123430 3.474573 1.096986 2.866922 2.863538 4.444234 2.635909 4.445579 4.488729 5.545393 5.556932 4.381160 3.602566 3.813334 0.000000 4.997089 6.115837 2.175779 4.476302 3.526042 4.218054 2.610057 1.105415 2.795570 4.449895 6.042661 4.248159 4.700566 5.454076 5.929568 6.221734 3.598284 2.238364 3.036014 1.772158 0.000000 4.776582 4.550626 2.203653 3.532708 2.794819 3.114619 2.719204 1.105716 3.533696 3.281925 5.055143 3.944305 4.062192 4.068507 4.961072 4.948754 3.775165 2.932363 2.555808 1.784135 1.786838 0.000000 3.771081 6.025513 2.226093 3.712733 2.917248 3.605785 3.515715 2.890795 1.101478 4.683729 4.843651 2.718455 3.797783 5.058863 5.173461 5.675172 3.778703 3.793790 4.400276 2.757261 3.243766 3.901158 0.000000 2.457511 6.372624 2.195944 4.736165 2.848487 4.023153 2.757027 3.522018 1.101990 5.812688 5.792707 4.152188 3.018485 5.205494 4.470654 5.356030 2.504706 3.172215 3.757272 3.901976 3.767783 4.369768 1.789364 0.000000 3.959504 6.973070 2.188468 5.010066 3.550749 4.611534 2.728775 2.759333 1.106555 5.689391 6.340300 4.261259 4.252966 5.974405 5.729944 6.425683 2.998169 2.534896 3.774162 3.117955 2.528004 3.777755 1.786737 1.793212 0.000000 6.033314 3.787360 3.717583 2.226705 3.614382 2.925841 4.849040 2.717248 4.683099 1.101611 3.515194 2.883494 5.069535 3.812556 5.689759 5.189528 5.766965 5.208587 4.760577 2.115855 3.558144 2.437888 4.454670 5.570839 5.155947 0.000000 6.976207 3.952590 5.018762 2.188209 4.615486 3.550331 6.346225 4.268661 5.699642 1.106618 2.719513 2.764413 5.976128 4.248204 6.424173 5.725535 7.147484 6.791382 6.338514 3.437980 5.119769 4.176627 5.168505 6.509364 6.291445 1.786272 0.000000 6.364501 2.458346 4.725161 2.196198 4.013913 2.841795 5.777228 4.136261 5.804192 1.102003 2.762419 3.522047 5.197745 3.015125 5.350869 4.467414 6.558043 6.377985 5.489108 3.716416 5.114652 3.661209 5.564103 6.492798 6.491621 1.790481 1.792849 0.000000 6.128784 2.226449 5.469532 2.234837 4.265822 2.881679 6.673921 5.517065 6.197592 2.725571 1.099107 3.455288 5.009746 2.652241 4.848687 3.861281 7.133898 7.501880 6.562827 5.065600 6.600293 5.367683 5.761892 6.574692 7.142446 3.777524 2.978594 2.506869 0.000000 5.234755 3.296054 4.987153 2.229055 3.796183 2.720664 6.299156 5.409703 5.314654 3.507391 1.106739 2.772916 4.358570 2.979040 4.431918 3.864752 6.562304 7.150909 6.454017 4.962653 6.448719 5.589740 4.756031 5.508288 6.337639 4.400922 3.768356 3.758894 1.795068 0.000000 6.573895 3.841933 5.568181 2.188212 4.689455 3.482942 7.011582 5.503352 5.915374 2.793346 1.105084 2.577910 5.650725 3.946469 5.879635 5.181969 7.500012 7.697025 7.149448 4.771617 6.484202 5.647269 5.201411 6.389906 6.780396 3.790908 2.529350 3.185571 1.786282 1.786173 0.000000 4.554925 4.778154 3.538298 2.203966 3.120351 2.798178 5.061167 3.945555 3.287415 3.533685 2.720582 1.105817 4.071824 4.063129 4.949732 4.960932 5.375993 5.652153 5.595722 3.373415 4.754414 4.593195 2.433772 3.681179 4.172512 3.896559 3.781049 4.370614 3.777588 2.563522 2.926545 0.000000 5.019168 5.031322 2.901766 2.243283 3.128555 2.977811 4.449089 2.638255 2.868248 2.866954 3.475431 1.097319 4.492106 4.447912 5.559517 5.547417 5.072896 4.776698 4.965074 1.790548 3.322720 3.375220 2.123563 3.729641 3.428902 2.749065 3.128032 3.899825 4.380542 3.819038 3.599399 1.784289 0.000000 6.118463 4.996209 4.480566 2.174436 4.221243 3.526656 6.045917 4.248067 4.455595 2.792863 2.609209 1.105243 5.455557 4.699127 6.221172 5.927611 6.605911 6.488282 6.449255 3.321106 5.013255 4.752331 3.563888 5.132282 5.112543 3.230870 2.530698 3.769262 3.594097 3.042705 2.232980 1.786950 1.772235 0.000000 2.583899 4.528149 4.740420 5.499372 3.574915 4.026439 4.639711 5.976678 5.453956 6.543968 5.790713 6.234790 2.201619 3.484307 1.095207 2.171364 4.190092 5.717951 4.440417 6.528742 6.757254 5.890022 5.929191 4.965056 6.357610 6.771066 7.514965 6.421887 5.812951 5.314397 6.860677 5.848432 6.542074 7.223232 0.000000 4.528234 2.583515 5.499695 4.739797 4.025837 3.574801 5.792927 6.234645 6.542106 5.456131 4.634878 5.975486 3.483864 2.201528 2.171420 1.095220 5.807811 6.864962 5.324074 6.539726 7.224177 5.848055 6.756150 6.426886 7.516763 5.946438 6.350906 4.963524 4.192449 4.424705 5.713729 5.888680 6.530266 6.754017 2.589788 0.000000 0.6650532 0.5139243 0.3627865 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8829 LenP2D= 29590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.43D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.476350997495 -694.622069531073 -0.145718533578 -694.733599523665 -0.111529992592 -693.814263231493 0.919336292172 -694.823209405290 -1.008946173797 -694.898306527665 -0.075097122376 -694.905462693089 -0.007156165424 -694.905980091082 -0.000517397993 -694.906019528754 -0.000039437672 -694.906025102927 -0.000005574173 -694.906210711492 -0.000185608565 -694.906210865887 -0.000000154395 -694.906211284722 -0.000000418835 -694.906211662994 -0.000000378272 -694.906211688649 -0.000000025655 -694.906211691133 -0.000000002484 -694.906211691395 -0.000000000262 -694.906211691446 -0.000000000050 -694.906211691435 0.000000000010 -694.906211691 19 6.924896608850e+02 -3.999039607397e+03 1.421056189902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26030650e-02 7.92241062e-01 -1.23734203e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062031260 -0.022914290 0.048814050 0.062525368 -0.017515962 0.050036952 -0.003659462 0.003839820 0.003378299 0.001941440 0.004488937 0.000763969 -0.028745570 -0.004093341 0.000632745 0.027420015 -0.001861123 -0.000680431 -0.005878352 -0.000356829 0.008025598 0.004912406 0.002608280 -0.009957865 0.003889787 0.008270293 0.005002635 0.009818270 -0.002006644 0.004147792 0.005345504 -0.002464940 0.010297595 -0.003617054 0.009176079 -0.003068527 0.065627127 0.012100110 -0.045575651 -0.064398181 0.010408082 -0.046704188 -0.022547341 0.001029102 -0.004217394 0.022999702 0.000550982 -0.001658017 -0.000668510 0.000630977 0.000480128 -0.000866685 0.008492953 -0.003224259 -0.001377346 -0.004527943 -0.004979095 -0.006997676 -0.000374825 0.000169101 -0.004764511 0.006321768 0.000811370 -0.004272482 -0.005418592 -0.002546046 -0.006261933 -0.001598297 0.005161363 -0.000782046 -0.003261056 0.004897634 -0.006412575 0.003690315 -0.001885744 -0.002353626 -0.003638930 -0.008142370 0.001020644 0.006897494 -0.001063175 -0.000322393 -0.002459628 0.000518836 0.000365711 -0.001725403 -0.000227539 -0.005332404 0.002904362 0.001820014 0.005810648 0.006417519 -0.002026426 0.005036143 0.000069964 -0.007126194 0.007203778 0.001875042 -0.001085396 0.007161184 0.000958018 0.000869055 -0.002708264 -0.008376049 -0.000984513 0.002919943 -0.008136246 -0.000674307 0.065627127 0.016923366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.949401518901 -694.949414418574 -0.000012899672 -694.949414157725 0.000000260849 -694.949414490976 -0.000000333251 -694.949414524586 -0.000000033609 -694.949414528765 -0.000000004179 -694.949414529372 -0.000000000607 -694.949414529450 -0.000000000078 -694.949414529490 -0.000000000040 -694.949414529512 -0.000000000021 -694.949414530 10 6.913419039055e+02 -3.955831632569e+03 1.400210674162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773358 -18.773308 -10.005112 -10.005057 -9.946727 -9.946388 -9.940769 -9.940243 -9.934881 -9.934746 -9.887016 -9.886869 -9.882408 -9.882307 -9.881065 -9.880975 -0.965399 -0.963149 -0.788258 -0.753109 -0.741074 -0.691958 -0.634053 -0.622442 -0.621686 -0.614833 -0.609922 -0.579009 -0.544588 -0.495482 -0.491809 -0.458700 -0.441548 -0.426466 -0.425323 -0.402442 -0.398896 -0.390294 -0.384565 -0.377671 -0.374617 -0.367774 -0.367237 -0.355650 -0.342969 -0.336237 -0.331788 -0.331610 -0.317357 -0.316287 -0.309585 -0.309359 -0.297912 -0.293747 -0.291350 -0.276423 -0.267539 -0.233015 -0.221267 -0.209874 -0.152734 -0.070073 -0.042863 0.027753 0.074094 0.088388 0.089899 0.101239 0.102598 0.111848 0.114106 0.123230 0.126026 0.131046 0.131760 0.136764 0.142615 0.145851 0.153134 0.155649 0.161475 0.171534 0.172369 0.183955 0.184651 0.194555 0.194647 0.201884 0.209033 0.216213 0.224403 0.230191 0.240545 0.248908 0.255818 0.257633 0.266542 0.269714 0.272381 0.277133 0.285731 0.288131 0.297518 0.313591 0.323240 0.330777 0.330925 0.344512 0.351093 0.354191 0.368392 0.369284 0.375701 0.376909 0.385798 0.389716 0.397576 0.397707 0.406838 0.407772 0.429663 0.432027 0.438101 0.442634 0.458153 0.482702 0.486950 0.490770 0.511409 0.515903 0.530083 0.559327 0.572802 0.580565 0.586413 0.602114 0.620889 0.667177 0.678103 0.692136 0.707147 0.713042 0.742088 0.772646 0.778019 0.837971 0.850723 0.852471 0.874708 0.882388 0.920912 0.935431 0.942398 0.972707 0.974003 1.011272 1.011864 1.012933 1.051617 1.068724 1.075001 1.107527 1.134199 1.138080 1.148927 1.149857 1.176887 1.180038 1.188713 1.198428 1.201818 1.227986 1.234082 1.237107 1.273999 1.284345 1.294727 1.323110 1.325471 1.356583 1.362348 1.405675 1.673421 1.720946 22.311182 22.518289 22.525705 22.567208 22.578909 22.602163 22.642008 22.653708 22.656712 22.663040 22.683793 22.696065 22.698959 22.749844 41.538600 41.556921 29.116565 29.116576 15.954928 15.955421 15.955050 15.955283 15.951611 15.954775 15.961123 15.961126 15.955580 15.955584 15.955925 15.955921 15.955930 15.955982 2.584663 2.627284 1.570476 1.458066 1.376689 1.539116 1.860654 1.322493 1.310299 1.343110 1.383991 1.435556 1.463844 1.596036 1.492984 1.350154 1.452350 1.263040 1.016797 1.173190 0.947650 1.167233 1.491116 1.047359 1.952571 1.292866 1.440052 1.686775 1.048768 1.125113 1.084771 1.153235 1.096347 1.159154 1.380577 1.359464 1.271301 1.313140 1.306455 1.330626 1.686284 1.596201 2.349215 2.146509 1.975787 1.579230 2.012509 1.811075 1.138509 1.293498 1.071067 1.102896 1.123262 1.112511 1.121703 1.338602 1.536989 1.230155 1.385655 1.263253 1.508862 1.032642 1.159812 1.076688 0.993068 1.266389 1.057579 0.902263 1.286219 1.323460 1.275504 0.932097 1.323456 1.106492 1.539392 1.665896 1.663319 1.601413 1.547757 1.738908 1.657072 1.362605 1.652693 1.384214 1.399928 1.706326 1.188795 1.235603 1.790210 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13256 0.85909 0.97770 0.87887 1.01884 1.30343 1.03053 0.25075 0.42831 0.32762 1.13256 0.85909 0.97768 0.87895 1.02825 1.33527 0.98933 0.25511 0.42623 0.32520 1.17443 0.81394 0.72396 0.54931 0.84371 0.84904 0.85364 0.01889 0.01226 0.00573 1.17443 0.81394 0.72395 0.54941 0.83853 0.84292 0.86476 0.02963 0.03432 -0.02735 1.17452 0.81367 0.75065 0.56980 0.91127 0.85889 0.75368 -0.17606 0.04596 0.12185 1.17452 0.81368 0.75059 0.56965 0.91403 0.87820 0.73152 -0.18194 -0.07344 0.24837 1.17427 0.81421 0.72318 0.72901 0.86618 0.90807 0.92275 0.17296 0.19598 0.22609 1.17426 0.81420 0.72332 0.72150 0.92462 0.90791 0.87326 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207689 -0.207663 0.155090 0.155465 0.175777 0.174837 -0.732701 -0.722738 -0.739633 -0.739328 -0.732688 -0.722956 0.031254 0.031325 -0.271155 -0.270737 0.268701 0.212362 0.211543 0.216968 0.210785 0.217976 0.236438 0.262131 0.207469 0.235996 0.207533 0.262233 0.268851 0.211661 0.212156 0.217911 0.217258 0.210776 0.267413 0.267378 0.00000 2.23563762e-02 3.38194251e-01 -9.86711217e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0568 0.8596 -0.2508 0.8972 -106.2763 -91.0804 -101.2589 3.3034 8.0126 -3.7169 -6.7378 8.4581 -1.7203 3.3034 8.0126 -3.7169 12.0454 -84.6704 -41.3543 -5.4422 3.1334 -21.7599 8.7944 -19.9646 0.6271 -3.3107 -2339.1456 -1567.9556 -726.2643 48.0009 95.4972 47.8992 91.3611 58.1825 150.7360 -649.1576 -532.6896 -391.6962 38.1123 24.0468 4.4650 0 -694.9494145 5.094E-9 4.61E-5 -5.009366,6.2883847,-1.2790187,2.4559728,5.9571649,-2.7634586 C01 [X(C14H20O2)] 0.0223564 0.3381943 -0.0986711 @ 0.000010760 0.000011976 -0.000010676 0.000056717 0.000015201 0.000007171 0.000108976 0.000017402 -0.000051008 0.000048689 -0.000047485 -0.000203107 -0.000048906 0.000080209 0.000070093 0.000065992 -0.000068873 0.000081518 0.000009899 0.000012894 0.000003681 -0.000007265 0.000006140 0.000088715 0.000024679 -0.000000831 0.000075595 -0.000018754 0.000038633 0.000131603 0.000021841 -0.000026512 0.000065672 -0.000062092 0.000008044 0.000025399 -0.000134640 0.000033285 -0.000075776 -0.000149554 -0.000050541 -0.000074971 0.000102805 -0.000025886 0.000043779 -0.000031041 0.000000896 0.000031493 0.000024520 -0.000024855 0.000040722 -0.000008689 -0.000014354 0.000014111 -0.000029132 -0.000007754 -0.000006121 -0.000012014 0.000025842 -0.000005761 0.000017586 0.000001669 -0.000000679 0.000005321 -0.000029450 -0.000020096 0.000033393 -0.000014675 -0.000019283 -0.000019495 -0.000017672 -0.000001050 0.000001398 -0.000007196 0.000021611 -0.000007510 0.000001747 -0.000026662 0.000012160 0.000003632 -0.000048233 0.000006544 0.000033707 -0.000044477 -0.000009649 0.000017630 -0.000028719 -0.000005696 0.000004970 -0.000029044 0.000012157 -0.000005082 -0.000019963 -0.000019840 0.000021121 -0.000011176 0.000004046 -0.000001935 0.000010016 0.000014580 0.000017294 -0.000017790 -0.000011246 -0.000001134 -0.000007750 -0.000006539 -0.000008056 -0.000008838 200.14859999999993 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000185798 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13099.inp" -scrdir="/scratch/" chk=000185798-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000852 0.000155 0.029217 0.008354 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.652049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.3296042117 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345194 0.000000 2.910524 4.907158 0.000000 4.907297 2.912151 3.494310 0.000000 2.432085 3.587976 1.561591 2.693071 0.000000 3.588614 2.432218 2.692553 1.561777 1.404552 0.000000 2.881930 5.667537 1.573534 4.883858 2.532332 3.808908 0.000000 4.433901 5.040127 1.556125 3.426497 2.591021 3.131244 2.466075 0.000000 3.133073 6.064522 1.559679 4.155899 2.609114 3.661245 2.526832 2.569868 0.000000 6.064944 3.136214 4.156085 1.559852 3.661802 2.609266 5.396306 3.494266 5.043217 0.000000 5.669104 2.879722 4.884876 1.574105 3.809893 2.532487 6.233099 4.991206 5.398269 2.525835 0.000000 5.042544 4.435047 3.430686 1.555676 3.135128 2.592856 4.994686 3.400231 3.498414 2.569191 2.466521 0.000000 1.275514 4.077933 2.590960 3.923747 1.519362 2.469502 2.864632 3.920007 3.312130 5.015164 4.671000 4.383488 0.000000 4.078340 1.275399 3.923793 2.591125 2.469103 1.519379 4.671024 4.381521 5.014263 3.313932 2.861745 3.920339 2.818535 0.000000 2.370331 3.586076 3.934044 4.427661 2.614520 2.941020 4.080677 5.066090 4.778718 5.449171 4.802510 5.236032 1.484584 2.455921 0.000000 3.586011 2.370310 4.427752 3.933760 2.940412 2.614632 4.804305 5.235501 5.447299 4.780790 4.077334 5.065763 2.455377 1.484848 1.357754 0.000000 2.226204 6.122334 2.234885 5.468049 2.879100 4.262667 1.099238 3.456055 2.731036 6.194962 6.673280 5.522302 2.650188 5.004884 3.857692 4.843700 0.000000 3.840419 6.575782 2.188259 5.568855 3.483522 4.690105 1.105087 2.582100 2.791276 5.916623 7.012967 5.507182 3.948119 5.653179 5.185340 5.883050 1.785957 0.000000 3.306631 5.234737 2.228188 4.985488 2.723228 3.796640 1.106646 2.767054 3.508113 5.309852 6.298950 5.411662 2.989896 4.362114 3.877500 4.440930 1.795255 1.785712 0.000000 5.028385 5.016240 2.243193 2.895927 2.975067 3.123430 3.474573 1.096986 2.866923 2.863538 4.444234 2.635908 4.445579 4.488729 5.545394 5.556931 4.381160 3.602567 3.813334 0.000000 4.997090 6.115837 2.175780 4.476303 3.526042 4.218054 2.610056 1.105415 2.795571 4.449895 6.042662 4.248159 4.700566 5.454076 5.929568 6.221734 3.598284 2.238364 3.036013 1.772158 0.000000 4.776582 4.550626 2.203653 3.532708 2.794819 3.114619 2.719203 1.105715 3.533696 3.281926 5.055143 3.944306 4.062192 4.068506 4.961073 4.948754 3.775164 2.932363 2.555808 1.784135 1.786838 0.000000 3.771082 6.025513 2.226092 3.712734 2.917248 3.605786 3.515715 2.890795 1.101478 4.683729 4.843652 2.718455 3.797784 5.058863 5.173462 5.675173 3.778703 3.793791 4.400276 2.757260 3.243766 3.901158 0.000000 2.457511 6.372624 2.195944 4.736165 2.848487 4.023153 2.757027 3.522018 1.101989 5.812688 5.792707 4.152187 3.018486 5.205494 4.470654 5.356030 2.504707 3.172216 3.757272 3.901975 3.767783 4.369768 1.789364 0.000000 3.959505 6.973070 2.188467 5.010066 3.550749 4.611534 2.728774 2.759333 1.106555 5.689391 6.340300 4.261259 4.252967 5.974405 5.729945 6.425683 2.998169 2.534896 3.774162 3.117955 2.528004 3.777755 1.786737 1.793212 0.000000 6.033314 3.787359 3.717583 2.226705 3.614381 2.925841 4.849039 2.717248 4.683100 1.101611 3.515193 2.883495 5.069535 3.812556 5.689759 5.189528 5.766965 5.208587 4.760577 2.115855 3.558144 2.437889 4.454669 5.570839 5.155947 0.000000 6.976207 3.952590 5.018762 2.188209 4.615486 3.550330 6.346224 4.268661 5.699643 1.106618 2.719514 2.764414 5.976128 4.248205 6.424174 5.725535 7.147484 6.791382 6.338514 3.437980 5.119769 4.176628 5.168505 6.509364 6.291445 1.786271 0.000000 6.364501 2.458346 4.725161 2.196198 4.013913 2.841795 5.777228 4.136261 5.804193 1.102003 2.762419 3.522048 5.197745 3.015125 5.350870 4.467413 6.558043 6.377986 5.489108 3.716416 5.114653 3.661209 5.564103 6.492798 6.491621 1.790481 1.792850 0.000000 6.128783 2.226449 5.469532 2.234836 4.265822 2.881679 6.673921 5.517065 6.197592 2.725571 1.099106 3.455288 5.009745 2.652241 4.848687 3.861281 7.133898 7.501880 6.562826 5.065599 6.600293 5.367683 5.761892 6.574692 7.142446 3.777524 2.978594 2.506869 0.000000 5.234756 3.296055 4.987153 2.229055 3.796184 2.720664 6.299156 5.409703 5.314654 3.507391 1.106739 2.772916 4.358570 2.979041 4.431919 3.864752 6.562304 7.150910 6.454018 4.962652 6.448720 5.589740 4.756032 5.508288 6.337640 4.400921 3.768356 3.758893 1.795068 0.000000 6.573894 3.841933 5.568181 2.188211 4.689455 3.482942 7.011581 5.503351 5.915374 2.793345 1.105083 2.577909 5.650724 3.946469 5.879635 5.181968 7.500012 7.697025 7.149447 4.771617 6.484202 5.647269 5.201411 6.389905 6.780396 3.790908 2.529350 3.185571 1.786281 1.786172 0.000000 4.554925 4.778155 3.538298 2.203966 3.120351 2.798179 5.061167 3.945555 3.287416 3.533685 2.720582 1.105816 4.071825 4.063129 4.949733 4.960932 5.375993 5.652153 5.595722 3.373415 4.754415 4.593195 2.433772 3.681179 4.172513 3.896558 3.781049 4.370614 3.777588 2.563522 2.926545 0.000000 5.019168 5.031322 2.901765 2.243283 3.128555 2.977811 4.449088 2.638255 2.868248 2.866954 3.475432 1.097319 4.492106 4.447912 5.559517 5.547416 5.072896 4.776698 4.965073 1.790548 3.322720 3.375220 2.123563 3.729641 3.428902 2.749065 3.128033 3.899825 4.380542 3.819038 3.599399 1.784289 0.000000 6.118464 4.996209 4.480565 2.174436 4.221244 3.526656 6.045917 4.248067 4.455596 2.792863 2.609209 1.105244 5.455558 4.699127 6.221173 5.927611 6.605911 6.488282 6.449255 3.321105 5.013255 4.752331 3.563889 5.132282 5.112544 3.230869 2.530698 3.769262 3.594097 3.042705 2.232980 1.786950 1.772236 0.000000 2.583899 4.528149 4.740421 5.499373 3.574915 4.026439 4.639712 5.976678 5.453956 6.543968 5.790713 6.234789 2.201619 3.484306 1.095206 2.171365 4.190093 5.717951 4.440417 6.528742 6.757254 5.890022 5.929191 4.965056 6.357610 6.771066 7.514965 6.421887 5.812951 5.314398 6.860677 5.848432 6.542074 7.223233 0.000000 4.528234 2.583515 5.499695 4.739797 4.025837 3.574801 5.792926 6.234645 6.542106 5.456130 4.634878 5.975485 3.483863 2.201528 2.171420 1.095220 5.807811 6.864962 5.324074 6.539725 7.224177 5.848055 6.756150 6.426885 7.516763 5.946438 6.350906 4.963524 4.192449 4.424705 5.713728 5.888680 6.530266 6.754017 2.589787 0.000000 C14H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36O1O1CCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s3;s4;s4;s4;s1s5;s2s6;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6650531 0.5139243 0.3627864 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8829 LenP2D= 29590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.43D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.534433877051 -694.664576773378 -0.130142896326 -694.720789444854 -0.056212671477 -694.000828977841 0.719960467013 -694.904173364118 -0.903344386277 -694.946232326768 -0.042058962650 -694.948466061347 -0.002233734579 -694.949137374249 -0.000671312902 -694.949269281034 -0.000131906785 -694.949279089091 -0.000009808057 -694.949422495205 -0.000143406113 -694.949422055599 0.000000439606 -694.949422723751 -0.000000668152 -694.949423152325 -0.000000428574 -694.949423595507 -0.000000443183 -694.949423600163 -0.000000004655 -694.949423601938 -0.000000001775 -694.949423602121 -0.000000000183 -694.949423602097 0.000000000024 -694.949423602 19 6.913420221926e+02 -3.955831713491e+03 1.400210663485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085736. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 9.05D+02 1.92D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.30D+02 3.85D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.91D+00 2.00D-01. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.23D-03 2.72D-03. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.43D-07 2.95D-05. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.51D-11 2.75D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.97D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.224 -0.013 156.539 12.132 0.021 117.778 541.685 -0.045 248.379 109.676 0.027 225.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2601S 2017-10-10T09:31:49.000+02:00 -18.77336 -18.77331 -10.00511 -10.00506 -9.94673 -9.94639 -9.94076 -9.94024 -9.93488 -9.93475 -9.88702 -9.88687 -9.88240 -9.88230 -9.88106 -9.88098 -0.96540 -0.96315 -0.78826 -0.75311 -0.74107 -0.69196 -0.63406 -0.62244 -0.62168 -0.61483 -0.60992 -0.57901 -0.54459 -0.49548 -0.49181 -0.45870 -0.44155 -0.42646 -0.42532 -0.40244 -0.39890 -0.39029 -0.38456 -0.37767 -0.37462 -0.36777 -0.36724 -0.35565 -0.34297 -0.33623 -0.33178 -0.33161 -0.31736 -0.31628 -0.30958 -0.30936 -0.29792 -0.29375 -0.29135 -0.27642 -0.26754 -0.23302 -0.22127 -0.20988 -0.15274 -0.07007 -0.04287 0.02775 0.07410 0.08840 0.08990 0.10125 0.10260 0.11184 0.11411 0.12323 0.12603 0.13105 0.13176 0.13676 0.14262 0.14585 0.15312 0.15565 0.16147 0.17154 0.17237 0.18396 0.18465 0.19455 0.19466 0.20189 0.20905 0.21623 0.22441 0.23018 0.24055 0.24891 0.25583 0.25763 0.26653 0.26972 0.27237 0.27715 0.28574 0.28815 0.29751 0.31360 0.32324 0.33079 0.33097 0.34451 0.35110 0.35421 0.36838 0.36929 0.37570 0.37691 0.38581 0.38972 0.39758 0.39772 0.40684 0.40778 0.42967 0.43202 0.43812 0.44266 0.45815 0.48273 0.48697 0.49082 0.51143 0.51589 0.53012 0.55934 0.57281 0.58056 0.58644 0.60217 0.62088 0.66719 0.67814 0.69215 0.70716 0.71303 0.74206 0.77259 0.77801 0.83802 0.85076 0.85247 0.87471 0.88239 0.92093 0.93543 0.94241 0.97272 0.97402 1.01128 1.01187 1.01296 1.05162 1.06875 1.07500 1.10756 1.13420 1.13808 1.14892 1.14986 1.17689 1.18003 1.18871 1.19844 1.20180 1.22799 1.23409 1.23708 1.27400 1.28431 1.29471 1.32311 1.32549 1.35660 1.36236 1.40566 1.67342 1.72094 22.31118 22.51829 22.52570 22.56721 22.57891 22.60216 22.64201 22.65371 22.65672 22.66304 22.68379 22.69606 22.69896 22.74984 41.53860 41.55692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207689 -0.207659 0.155125 0.154933 0.175631 0.175424 -0.732698 -0.722628 -0.739695 -0.739283 -0.732482 -0.722726 0.031172 0.031255 -0.271115 -0.270799 0.268703 0.212335 0.211517 0.216965 0.210752 0.217956 0.236440 0.262157 0.207487 0.235979 0.207548 0.262244 0.268793 0.211584 0.212104 0.217884 0.217227 0.210765 0.267415 0.267380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.207689 -0.207659 0.155125 0.154933 0.175631 0.175424 -0.040143 -0.076954 -0.033612 -0.033512 -0.040001 -0.076850 0.031172 0.031255 -0.003700 -0.003419 0.00000 -2.89405293e-03 -3.52905927e-01 2.25940391e-03 2.01223544e+02 -1.26274457e-02 1.56539020e+02 1.21315129e+01 2.10593134e-02 1.17777979e+02 0.0004 0.0007 0.0010 12.6385 17.6373 18.9653 54.7771 80.5785 95.1027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6182 80.5266 95.1020 144.6406 156.4936 170.1939 171.0321 211.5091 228.2871 231.3522 243.3374 250.4422 263.5724 266.5218 268.6696 285.0335 298.0419 321.9497 332.7919 375.8622 390.3405 414.7323 428.2287 445.1493 455.0123 493.0534 494.6981 577.2941 584.2386 621.8957 627.4208 688.4810 788.7214 797.3971 800.7537 839.7036 869.0729 901.9453 913.6172 924.9280 931.0135 935.1737 943.8441 951.8231 988.6343 1018.9711 1026.2149 1028.5710 1035.3775 1052.1512 1087.9036 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